Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques.

In exploring nature's potential in addressing liver-related conditions, this study investigates the therapeutic capabilities of flavonoids. Utilizing in silico methodologies, we focus on flavone and its analogs (1-14) to assess their therapeutic potential in treating liver diseases. Molecular change calculations using density functional theory (DFT) were conducted on these compounds, accompanied by an evaluation of each analog's physiochemical and biochemical properties. The study further assesses these flavonoids' binding effectiveness and locations through molecular docking studies against six target proteins associated with human cancer. Tropoflavin and taxifolin served as reference drugs. The structurally modified flavone analogs (1-14) displayed a broad range of binding affinities, ranging from -7.0 to -9.4 kcal mol⁻¹, surpassing the reference drugs. Notably, flavonoid (7) exhibited significantly higher binding affinities with proteins Nrf2 (PDB:1 × 2 J) and DCK (PDB:1 × 2 J) (-9.4 and -8.1 kcal mol⁻¹) compared to tropoflavin (-9.3 and -8.0 kcal mol⁻¹) and taxifolin (-9.4 and -7.1 kcal mol⁻¹), respectively. Molecular dynamics (MD) simulations revealed that the docked complexes had a root mean square deviation (RMSD) value ranging from 0.05 to 0.2 nm and a root mean square fluctuation (RMSF) value between 0.35 and 1.3 nm during perturbation. The study concludes that 5,7-dihydroxyflavone (7) shows substantial promise as a potential therapeutic agent for liver-related conditions. However, further validation through in vitro and in vivo studies is necessary. Key insights from this study include:•Screening of flavanols and their derivatives to determine pharmacological and bioactive properties using ADMET, molinspiration, and pass prediction analysis.•Docking of shortlisted flavone derivatives with proteins having essential functions.•Analysis of the best protein-flavonoid docked complexes using molecular dynamics simulation to determine the flavonoid's efficiency and stability within a system.

Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study.

Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λh, λe), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications. The findings confirmed that the photovoltaic, photophysical, and electronic properties of the designed molecules BTIC-U1 to BTIC-U7 are superior to those of reference BTIC-R. The TDM analysis demonstrates a smooth flow of charge from the core to the acceptor groups. Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). The proposed compounds enclose high electron and hole transfer mobilities, making them the ideal candidate for use with PTB7-Th film. As a result, future SM-OSC design should prioritize using these constructed molecules, which exhibit excellent optoelectronic properties, as superior scaffolds.

Thermal Degradation and Bimolecular Decomposition of 2-Ethoxyethanol in Binary Ethanol and Isobutanol Solvent Mixtures: A Computational Mechanistic Study.

A thorough computational study of a thermal degradation mechanism of 2-ethoxyethanol (2-EE) in the gas phase has been implemented using G3MP2 and G3B3 methods. The stationary point geometries were optimized at the B3LYP functional utilizing the 6-31G(d) basis set. Intrinsic reaction coordinate analysis was performed to determine the transition states on the potential energy surfaces. Nineteen primary different reaction mechanisms, along with the kinetic and thermodynamic parameters, are demonstrated. Most of the thermal degradation mechanisms result in a concerted transition state step as an endothermic process. Among 11 degradation pathways of 2-ethoxyethanol, the formation of ethylene glycol and ethylene is kinetically significant with an activation energy of 269 kJ mol-1 at the G3B3 method. However, the kinetic and thermodynamic calculations indicate that ethanol and ethanal's formation is the most plausible reaction with an activation barrier of 287 kJ mol-1 at the G3B3 method. For the bimolecular dissociation reaction of 2-ethoxyethanol with ethanol, the pathway that produces ether, H2, and ethanol is more likely to occur with a lower activation energy of 221 kJ mol-1 at the G3B3 method. Thus, 2-EE has experienced a set of complex unimolecular and bimolecular reactions.

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study.

Plane-wave density functional theory (PW-DFT) calculations have been used to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction. Adsorption structures, sites, energetics, and proposed reaction pathways relevant to the amination of benzene on the Ni(111) surface were investigated using the spin-polarized slab model with the Perdew-Burke-Ernzerhof functional. The dispersion-corrected DFT-D3 was used to examine the effect of van der Waals interactions on the adsorption energy. Detailed discussion of the adsorption behaviors of NH, NH2, C6H5, C6H5NH2, and C6H5NH on the Ni(111) surface is provided. Imide and benzene were predicted to be the most predominant adsorbed species on the Ni(111) surface, and a reaction process involving a surface-bound anilide as an intermediate was predicted to be more thermodynamically favorable than other reaction pathways. The electronic interactions and vibrational frequencies of isolated and adsorbed molecules were also investigated.